5-bromo-3-ethyl-2,4-difluorobenzaldehyde

C9H7BrF2O — CID 138676739

IUPAC5-bromo-3-ethyl-2,4-difluorobenzaldehyde
SMILESCCc1c(F)c(Br)cc(C=O)c1F
InChIInChI=1S/C9H7BrF2O/c1-2-6-8(11)5(4-13)3-7(10)9(6)12/h3-4H,2H2,1H3
InChIKeyRQNGYFDVYDJORH-UHFFFAOYSA-N
MW249.05 g/mol
LogP3.10
Rot. Bonds2

About 5-bromo-3-ethyl-2,4-difluorobenzaldehyde

5-bromo-3-ethyl-2,4-difluorobenzaldehyde (PubChem CID 138676739) has the molecular formula C9H7BrF2O and a molecular weight of 249.05 g/mol. Its IUPAC name is 5-bromo-3-ethyl-2,4-difluorobenzaldehyde.

Molecular Properties

Compound Name5-bromo-3-ethyl-2,4-difluorobenzaldehyde
PubChem CID138676739
Molecular FormulaC9H7BrF2O
Molecular Weight249.05 g/mol
Exact Mass247.96
IUPAC Name5-bromo-3-ethyl-2,4-difluorobenzaldehyde
SMILESCCc1c(F)c(Br)cc(C=O)c1F
InChIInChI=1S/C9H7BrF2O/c1-2-6-8(11)5(4-13)3-7(10)9(6)12/h3-4H,2H2,1H3
InChIKeyRQNGYFDVYDJORH-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethyl-2,4-difluorobenzaldehyde?
The IUPAC name of 5-bromo-3-ethyl-2,4-difluorobenzaldehyde (CID 138676739) is 5-bromo-3-ethyl-2,4-difluorobenzaldehyde.
What is the SMILES notation for 5-bromo-3-ethyl-2,4-difluorobenzaldehyde?
The canonical SMILES for 5-bromo-3-ethyl-2,4-difluorobenzaldehyde is CCc1c(F)c(Br)cc(C=O)c1F.
What is the InChIKey of 5-bromo-3-ethyl-2,4-difluorobenzaldehyde?
The InChIKey is RQNGYFDVYDJORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O/c1-2-6-8(11)5(4-13)3-7(10)9(6)12/h3-4H,2H2,1H3.
What are the key properties of 5-bromo-3-ethyl-2,4-difluorobenzaldehyde?
5-bromo-3-ethyl-2,4-difluorobenzaldehyde has a molecular weight of 249.05 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethyl-2,4-difluorobenzaldehyde is sourced from PubChem (CID 138676739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).